methyl 3-[[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate

C18H19N5O4S — CID 20929399

IUPACmethyl 3-[[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C1CCCN(c2ncnc3onc(C)c23)C1
InChIInChI=1S/C18H19N5O4S/c1-10-13-15(19-9-20-17(13)27-22-10)23-6-3-4-11(8-23)16(24)21-12-5-7-28-14(12)18(25)26-2/h5,7,9,11H,3-4,6,8H2,1-2H3,(H,21,24)
InChIKeyIKFDSGFQSCSHPJ-UHFFFAOYSA-N
MW401.45 g/mol
LogP2.63
Rot. Bonds4

About methyl 3-[[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 20929399) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is methyl 3-[[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate
PubChem CID20929399
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Namemethyl 3-[[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C1CCCN(c2ncnc3onc(C)c23)C1
InChIInChI=1S/C18H19N5O4S/c1-10-13-15(19-9-20-17(13)27-22-10)23-6-3-4-11(8-23)16(24)21-12-5-7-28-14(12)18(25)26-2/h5,7,9,11H,3-4,6,8H2,1-2H3,(H,21,24)
InChIKeyIKFDSGFQSCSHPJ-UHFFFAOYSA-N
XLogP2.63
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate (CID 20929399) is methyl 3-[[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)C1CCCN(c2ncnc3onc(C)c23)C1.
What is the InChIKey of methyl 3-[[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is IKFDSGFQSCSHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-10-13-15(19-9-20-17(13)27-22-10)23-6-3-4-11(8-23)16(24)21-12-5-7-28-14(12)18(25)26-2/h5,7,9,11H,3-4,6,8H2,1-2H3,(H,21,24).
What are the key properties of methyl 3-[[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 401.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 20929399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).